GENERAL INFO

Title: 000125368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -935.596188448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0884 1.3513 -1.9360 4.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3889 -123.8631 -131.3827 10.9335 11.2940 -0.0350

JOB |

Energies

Energy Value Units
SCF Done: -935.596234799 Eh
Zero-point correction 0.333570 Eh
Thermal correction to Energy 0.352949 Eh
Thermal correction to Enthalpy 0.353893 Eh
Thermal correction to Gibbs Free Energy 0.284317 Eh
Sum of electronic and zero-point Energies -935.262665 Eh
Sum of electronic and thermal Energies -935.243286 Eh
Sum of electronic and thermal Enthalpies -935.242342 Eh
Sum of electronic and thermal Free Energies -935.311918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0671 1.4824 -1.8845 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3301 -125.0468 -132.2129 9.8272 9.3114 -0.9037

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